2-{4-[(11C)methylamino]phenyl}-1,3-benzothiazol-6-ol

• ChemBase ID: 129012
• Molecular Formular: C14H12N2OS
• Molecular Mass: 255.3236136
• Monoisotopic Mass: 255.07846761
• SMILES: [11CH3]Nc1ccc(cc1)c1nc2c(s1)cc(cc2)O
• Canonical SMILES: [11CH3]Nc1ccc(cc1)c1nc2c(s1)cc(cc2)O
• InChI: InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1
• InChIKey: ZQAQXZBSGZUUNL-BJUDXGSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(^1^1C)methylamino]phenyl}-1,3-benzothiazol-6-ol
• IUPAC Traditional name: pittsburgh compound B
• Synonyms: PiB; Pittsburgh compound B

Database IDs

• CAS Number: 566170-04-5
• PubChem SID: 162223314
• PubChem CID: 2826731
• Wikipedia Title: Pittsburgh_compound_B

CALCULATED PROPERTIES

• Acid pKa: 9.227344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3012948
• LogD (pH = 7.4): 3.301005
• Log P: 3.3074548
• Molar Refractivity: 84.405 cm^3
• Polarizability: 29.494806 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true